(4-{[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase ID: 579575
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1cncnc1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C14H13N5O/c20-9-12-3-1-11(2-4-12)7-19-8-14(17-18-19)13-5-15-10-16-6-13/h1-6,8,10,20H,7,9H2
• InChIKey: OKLGZAVQBDRPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• Synonyms: {4-[(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.086913
• LogD (pH = 7.4): 1.0869186
• Log P: 1.0869187
• Molar Refractivity: 86.1754 cm^3
• Polarizability: 29.240763 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.13
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4